3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid

C11H15NO4S — CID 66001115

IUPAC3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)Cc1cccs1)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(16,6-10(14)15)7-12-9(13)5-8-3-2-4-17-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVQVYEBSXDZQKSM-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.63
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid

3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid (PubChem CID 66001115) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid
PubChem CID66001115
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid
SMILESCC(O)(CNC(=O)Cc1cccs1)CC(=O)O
InChIInChI=1S/C11H15NO4S/c1-11(16,6-10(14)15)7-12-9(13)5-8-3-2-4-17-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVQVYEBSXDZQKSM-UHFFFAOYSA-N
XLogP0.63
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid (CID 66001115) is 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid is CC(O)(CNC(=O)Cc1cccs1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid?
The InChIKey is VQVYEBSXDZQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(16,6-10(14)15)7-12-9(13)5-8-3-2-4-17-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(2-thiophen-2-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 66001115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).